First Principle Study on the Influence of Sr/Ti Ratio on the Atomic Structure and Dislocation Behavior of SrTiO3
GUAN Li1,2** , JIA Guo-Qi1 , ZUO Jin-Gai1 , LIU Qing-Bo1 , WEI Wei1 , GUO Jian-Xin1 , DAI Xiu-Hong1
1 College of Physical Science and Technology, Hebei University, Baoding 0710022 Hebei Provincial Key Laboratory of Optic-Electronic Information Materials, Hebei University, Baoding 071002
Abstract ：Using the first principle method, we investigate the influence of Sr/Ti ratio on the atomic structure and dislocation behavior of Srn +1n 3n+ 1 (Ruddlesden–Popper phase) and Srn n +13n+ 2 (Magnéli phase). A linear lattice expansion versus the Sr/Ti ratio exhibits in the Ruddlesden–Popper and Magnéli phases. The Ruddlesden–Popper phase has lower formation energy and superior structural stability than the Magnéli phase. The two phases show different dislocation behaviors and it is found that a possibly preferred slip system <110> {110} emerges in the two phases, and the dislocations are more likely to dissociate into partial dislocations in Magnéli phases.
收稿日期: 2012-11-26
出版日期: 2013-04-28
:
77.84.Bw
(Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
61.72.-y
(Defects and impurities in crystals; microstructure)
引用本文:
. [J]. 中国物理快报, 2013, 30(4): 47703-047703.
3 . Chin. Phys. Lett., 2013, 30(4): 47703-047703.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/30/4/047703
或
https://cpl.iphy.ac.cn/CN/Y2013/V30/I4/47703
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